Reaction Details Report a problem with these data
Target
Coagulation factor XI
Ligand
BDBM50063581
Substrate
n/a
Meas. Tech.
ChEMBL_2117193 (CHEMBL4826259)
Ki
1.5±n/a nM
Citation
 Lei, Y; Zhang, B; Zhang, Y; Dai, X; Duan, Y; Mao, Q; Gao, J; Yang, Y; Bao, Z; Fu, X; Ping, K; Yan, C; Mou, Y; Wang, S Design, synthesis and biological evaluation of novel FXIa inhibitors with 2-phenyl-1H-imidazole-5-carboxamide moiety as P1 fragment. Eur J Med Chem 220:0 (2021) [PubMed]  Article 
Target
Name:
Coagulation factor XI
Synonyms:
Coagulation factor XIa | Coagulation factor XIa heavy chain | Coagulation factor XIa light chain | F11 | FA11_HUMAN | FXI | Factor XIa | Factor XIa (fXIa) | PTA | Plasma thromboplastin antecedent
Type:
Enzyme
Mol. Mass.:
70130.58
Organism:
Homo sapiens (Human)
Description:
P03951
Residue:
625
Sequence:
MIFLYQVVHFILFTSVSGECVTQLLKDTCFEGGDITTVFTPSAKYCQVVCTYHPRCLLFTFTAESPSEDPTRWFTCVLKDSVTETLPRVNRTAAISGYSFKQCSHQISACNKDIYVDLDMKGINYNSSVAKSAQECQERCTDDVHCHFFTYATRQFPSLEHRNICLLKHTQTGTPTRITKLDKVVSGFSLKSCALSNLACIRDIFPNTVFADSNIDSVMAPDAFVCGRICTHHPGCLFFTFFSQEWPKESQRNLCLLKTSESGLPSTRIKKSKALSGFSLQSCRHSIPVFCHSSFYHDTDFLGEELDIVAAKSHEACQKLCTNAVRCQFFTYTPAQASCNEGKGKCYLKLSSNGSPTKILHGRGGISGYTLRLCKMDNECTTKIKPRIVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
  
Inhibitor
Name:
BDBM50063581
Synonyms:
CHEMBL3398612
Type:
Small organic molecule
Emp. Form.:
C26H30ClN7O
Mol. Mass.:
492.016
SMILES:
NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:5.8,wD:2.1,11.11,(25.62,-40.59,;26.39,-39.26,;27.93,-39.26,;28.7,-40.59,;30.24,-40.59,;31.01,-39.26,;30.24,-37.93,;28.7,-37.93,;32.55,-39.26,;33.32,-40.59,;33.32,-37.93,;34.86,-37.93,;35.63,-39.26,;37.17,-39.26,;37.94,-37.93,;39.48,-37.93,;40.25,-39.26,;39.48,-40.59,;37.94,-40.59,;35.63,-36.59,;35.01,-35.19,;36.14,-34.15,;37.48,-34.93,;38.89,-34.3,;37.16,-36.43,;35.98,-32.62,;37.23,-31.72,;37.07,-30.19,;35.66,-29.56,;35.19,-28.09,;36.09,-26.85,;33.65,-28.09,;33.17,-29.56,;34.42,-30.47,;34.58,-32,)|
Structure:
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